CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI701_s0 (165)

Formula C₁₅H₁₄N₂O₂

MW 254.29

InChIKey BMPDWHIDQYTSHX-ZHLVXTBQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 3.2582

PSA 66.56

MR 76.0982

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.48272

PM7_Total_Energy_ev -2994.31284

PM7_Electronic_Energy_ev -21195.51674

PM7_Dipole_Debye 4.32245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 257.77

PM7_COSMO_Volue_cubic_ang 296.53

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 2.5367566286777534

OPENEYE_Name (5~{R})-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide

SMILES c1ccc2c(c1)CC(c3ccccc3N2C(=O)N)O

Canonical_SMILES O[C@@H]1Cc2ccccc2N(c2c1cccc2)C(=O)N

InChI 1/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/f/h16H2

InChI_3D 1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,14,9,10,11,12,15,13,17,16,19,18/F:m/rA:33cCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10s14;s11s12s13;s13;d13;s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s17;s17;s19;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;3.7205,-3.2616,0;1.9885,-3.2692,0;2.9422,2.9001,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.7837,1.4116,0;4.1524,-3.0097,0;3.7227,-3.7616,0;3.3084,3.2406,0;

Duplicates ChEBI701_s0;ChEBI174357;ChEBI174358

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI701_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI701_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI701_s0.sdf

Formula	C₁₅H₁₄N₂O₂
MW	254.29
InChIKey	BMPDWHIDQYTSHX-ZHLVXTBQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	3.2582
PSA	66.56
MR	76.0982
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.48272
PM7_Total_Energy_ev	-2994.31284
PM7_Electronic_Energy_ev	-21195.51674
PM7_Dipole_Debye	4.32245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	257.77
PM7_COSMO_Volue_cubic_ang	296.53
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	2.5367566286777534
OPENEYE_Name	(5~{R})-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
SMILES	c1ccc2c(c1)CC(c3ccccc3N2C(=O)N)O
Canonical_SMILES	O[C@@H]1Cc2ccccc2N(c2c1cccc2)C(=O)N
InChI	1/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/f/h16H2
InChI_3D	1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,14,9,10,11,12,15,13,17,16,19,18/F:m/rA:33cCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10s14;s11s12s13;s13;d13;s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s17;s17;s19;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;3.7205,-3.2616,0;1.9885,-3.2692,0;2.9422,2.9001,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.7837,1.4116,0;4.1524,-3.0097,0;3.7227,-3.7616,0;3.3084,3.2406,0;
Duplicates	ChEBI701_s0;ChEBI174357;ChEBI174358
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI701_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI701_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI701_s0.sdf